N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide

C23H27N7O3S — CID 164625402

IUPACN-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
SMILESCS(=O)c1nc(NCCNC(=O)c2cccnc2)cc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C23H27N7O3S/c1-34(32)23-28-20(25-9-10-26-22(31)17-3-2-8-24-16-17)15-21(29-23)27-18-4-6-19(7-5-18)30-11-13-33-14-12-30/h2-8,15-16H,9-14H2,1H3,(H,26,31)(H2,25,27,28,29)
InChIKeyAIECNMMKROONMN-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.03
Rot. Bonds9

About N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 164625402) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
PubChem CID164625402
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC NameN-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
SMILESCS(=O)c1nc(NCCNC(=O)c2cccnc2)cc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C23H27N7O3S/c1-34(32)23-28-20(25-9-10-26-22(31)17-3-2-8-24-16-17)15-21(29-23)27-18-4-6-19(7-5-18)30-11-13-33-14-12-30/h2-8,15-16H,9-14H2,1H3,(H,26,31)(H2,25,27,28,29)
InChIKeyAIECNMMKROONMN-UHFFFAOYSA-N
XLogP2.03
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-morpholin-4-ylphenyl)methyl]pyridine-3-carboxamide
CID 94249234
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 122294575
N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-morpholin-4-ylbenzamide
CID 131906584
N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
CID 163290501
N-[2-[[6-(4-chloroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
CID 163290550
N-(2,4-dimorpholin-4-ylphenyl)pyridine-3-carboxamide
CID 24676967
[6-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone
CID 70842481
N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide;hydrochloride
CID 2909951
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyridine-3-carboxamide
CID 24687007
2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873481
N-[3-[(5-morpholin-4-yl-2-pyridinyl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 55634320
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 122294216

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide (CID 164625402) is N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide is CS(=O)c1nc(NCCNC(=O)c2cccnc2)cc(Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is AIECNMMKROONMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-34(32)23-28-20(25-9-10-26-22(31)17-3-2-8-24-16-17)15-21(29-23)27-18-4-6-19(7-5-18)30-11-13-33-14-12-30/h2-8,15-16H,9-14H2,1H3,(H,26,31)(H2,25,27,28,29).
What are the key properties of N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 481.58 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 164625402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).